MMsINC Database Search


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MMsINC code: MMs02609237

Type: Neutral
Formula: C₁₈H₁₆N₄S

SMILES:

s1cccc1-c1cnc(nc1)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N4S/c1-2-5-16-15(4-1)13(10-20-16)7-8-19-18-21-11-14(12-22-18)17-6-3-9-23-17/h1-6,9-12,20H,7-8H2,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7389 kcal/mol

Physical Properties
Molecular Weight: 320.42 g/mol	logS: -4.85414	SlogP: 4.34097	Reactive groups: 0

Topological Properties
Globularity: 0.0603676	Sterimol/B1: 2.39624	Sterimol/B2: 2.61317	Sterimol/B3: 5.49379
Sterimol/B4: 6.13134	Sterimol/L: 18.5831

Surface and Volume Properties
Accessible surface: 584.125	Positive charged surface: 346.05	Negative charged surface: 233.355	Volume: 309.25
Hydrophobic surface: 480.476	Hydrophilic surface: 103.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.